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(2E,4E,7S)-7-hydroxy-6-oxo-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4-dienamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1ed5285c-4c73-4fd0-ae2f-8ae72fffd769
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (2E,4E,7S)-7-hydroxy-6-oxo-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4-dienamide
SMILES (Canonical) CC1C(=O)NCCCC(C(=O)N(C(C(=O)N1C)C(C)C)C)NC(=O)C=CC=CC(=O)C(C)O
SMILES (Isomeric) C[C@H]1C(=O)NCCC[C@@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)NC(=O)/C=C/C=C/C(=O)[C@H](C)O
InChI InChI=1S/C23H36N4O6/c1-14(2)20-23(33)26(5)15(3)21(31)24-13-9-10-17(22(32)27(20)6)25-19(30)12-8-7-11-18(29)16(4)28/h7-8,11-12,14-17,20,28H,9-10,13H2,1-6H3,(H,24,31)(H,25,30)/b11-7+,12-8+/t15-,16-,17-,20-/m0/s1
InChI Key PECOIDLLRXSGKX-PNXCJGDFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H36N4O6
Molecular Weight 464.60 g/mol
Exact Mass 464.26348488 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.23
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E,7S)-7-hydroxy-6-oxo-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4794 47.94%
Caco-2 - 0.7614 76.14%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4081 40.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8931 89.31%
OATP1B3 inhibitior + 0.9221 92.21%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.5575 55.75%
P-glycoprotein inhibitior - 0.4493 44.93%
P-glycoprotein substrate + 0.6086 60.86%
CYP3A4 substrate + 0.6175 61.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8839 88.39%
CYP3A4 inhibition - 0.7497 74.97%
CYP2C9 inhibition - 0.8971 89.71%
CYP2C19 inhibition - 0.9112 91.12%
CYP2D6 inhibition - 0.9313 93.13%
CYP1A2 inhibition - 0.9276 92.76%
CYP2C8 inhibition - 0.8087 80.87%
CYP inhibitory promiscuity - 0.9832 98.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6209 62.09%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9711 97.11%
Skin irritation - 0.7514 75.14%
Skin corrosion - 0.9159 91.59%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6971 69.71%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8843 88.43%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7967 79.67%
Acute Oral Toxicity (c) III 0.6408 64.08%
Estrogen receptor binding + 0.5263 52.63%
Androgen receptor binding + 0.5540 55.40%
Thyroid receptor binding + 0.5750 57.50%
Glucocorticoid receptor binding + 0.5828 58.28%
Aromatase binding - 0.5348 53.48%
PPAR gamma - 0.5332 53.32%
Honey bee toxicity - 0.8992 89.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.8975 89.75%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.16% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.32% 97.25%
CHEMBL4072 P07858 Cathepsin B 93.91% 93.67%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 93.15% 95.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.15% 91.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.86% 95.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.84% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.38% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.88% 96.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.61% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.75% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.30% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.75% 90.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.97% 90.24%
CHEMBL204 P00734 Thrombin 84.92% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.86% 94.45%
CHEMBL4208 P20618 Proteasome component C5 84.60% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.56% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.52% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.53% 92.88%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.29% 93.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.22% 97.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.21% 89.34%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.18% 85.14%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.47% 97.56%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.40% 92.12%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.63% 94.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.04% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 80.41% 98.59%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 163191132
LOTUS LTS0195242
wikiData Q105206910